2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid

C23H24BrN3O2 — CID 18691315

IUPAC2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid
SMILESCCN(c1nc(C)cc(-c2ccccc2C(=O)O)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H24BrN3O2/c1-5-27(21-11-10-16(14(2)3)13-19(21)24)23-25-15(4)12-20(26-23)17-8-6-7-9-18(17)22(28)29/h6-14H,5H2,1-4H3,(H,28,29)
InChIKeyMNZFRCRGYHIVET-UHFFFAOYSA-N
MW454.37 g/mol
LogP6.19
Rot. Bonds6

About 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid

2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid (PubChem CID 18691315) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid
PubChem CID18691315
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid
SMILESCCN(c1nc(C)cc(-c2ccccc2C(=O)O)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H24BrN3O2/c1-5-27(21-11-10-16(14(2)3)13-19(21)24)23-25-15(4)12-20(26-23)17-8-6-7-9-18(17)22(28)29/h6-14H,5H2,1-4H3,(H,28,29)
InChIKeyMNZFRCRGYHIVET-UHFFFAOYSA-N
XLogP6.19
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Bromo-4-{ethyl-[4-methyl-6-(2-trifluoromethyl-phenyl)-pyrimidin-2-yl]-amino}-phenyl)-ethanone
CID 15490820
2-[6-Methyl-2-(1-methylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
CID 110112254
2-[2-(1-Acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid
CID 118740303
4-Fluoro-2-[6-methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740314
2-[6-Methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740326
4-Fluoro-2-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]benzoic acid
CID 118740329
2-[6-Methyl-2-(1-methylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740333
2-[2-Methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740401
2-[6-[(1-Propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid
CID 118741461
2-Methyl-4-[methyl-(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
CID 178310058
2-[2-(1-Acetylpiperidin-3-yl)-6-methylpyrimidin-4-yl]-4-fluorobenzoic acid
CID 155899953
2-[2-Amino-6-(4-methylpiperazin-1-YL)pyrimidin-4-YL]benzoic acid
CID 77098253

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid (CID 18691315) is 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid is CCN(c1nc(C)cc(-c2ccccc2C(=O)O)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is MNZFRCRGYHIVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-5-27(21-11-10-16(14(2)3)13-19(21)24)23-25-15(4)12-20(26-23)17-8-6-7-9-18(17)22(28)29/h6-14H,5H2,1-4H3,(H,28,29).
What are the key properties of 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid?
2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 454.37 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 18691315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).